PARMTYPE |
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| PARMTYPE {OFF,CHM,G87,G96}
|
| Define the kind of torsion potential
|
| This optional keyword expects a keyword. Default value: OFF
|
| valid keywords: OFF : Provides force field parameters through the input file
CHM : Provides force field parameters through an external file with CHARMM format
G87 : Provides force field parameters through an external file with GROMOS 87 format
G96 : Provides force field parameters through an external file with GROMOS 96 format
AMBER : Provides force field parameters through an external file with AMBER format (from v.8 on)
|
PARM_FILE_NAME |
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| PARM_FILE_NAME {FILENAME}
|
| Specifies the filename that contains the parameters of the FF.
|
| This optional keyword expects a string |
VDW_SCALE14 |
|
| VDW_SCALE14 1.0
|
| Scaling factor for the VDW 1-4
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
|
EI_SCALE14 |
|
| EI_SCALE14 1.0
|
| Scaling factor for the electrostatics 1-4
|
| This optional keyword expects a real. Default value: 0.0000000000000000E+00
|
SCALE_CUTOFF |
|
| SCALE_CUTOFF
| Enables the scaling of the energy at the cutoff radius. In this way the energy at the cutoff radius is zero.
| | This optional keyword expects a logical. Default value: T
| NONBONDED |
| | NONBONDED T
| | Controls the computation of the nonbonded interactions.
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: T
| NONBONDED14 |
| | NONBONDED14 T
| | Controls the computation of the nonbonded-14 interactions.
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: T
| MULTIPLE_POTENTIAL |
| | MULTIPLE_POTENTIAL T
| | Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials.
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| ZBL_SCATTERING |
| | ZBL_SCATTERING T
| | A short range repulsive potential is added, to simulatecollisions and scattering.
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| |